SEQ2FUN

BioLiP

PDB CCD ID: A1BHT
Number of entries in BioLiP: 2
Chemical formula: C10 H9 Br O4
InChI: InChI=1S/C10H9BrO4/c11-5-9(12)7-1-3-8(4-2-7)15-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey: RLSUZPAAQRBGTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(ccc1C(=O)CBr)OCC(=O)O
ACDLabs 14.52BrCC(=O)c1ccc(OCC(=O)O)cc1
CACTVS 3.385OC(=O)COc1ccc(cc1)C(=O)CBr
Name:[4-(bromoacetyl)phenoxy]acetic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).